3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C33H39N5O7 — CID 58817237

About 3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 58817237) has the molecular formula C33H39N5O7 and a molecular weight of 617.70 g/mol. Its IUPAC name is 3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 58817237
• Molecular Formula: C33H39N5O7
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.28
• IUPAC Name: 3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: Cc1c([C@H]2C=C(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)OC(OCCOCCO)C2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C33H39N5O7/c1-22-30(32(41)38(35(22)2)25-8-4-3-5-9-25)23-20-28(45-29(21-23)44-19-18-43-17-16-39)31(40)36-14-12-24(13-15-36)37-27-11-7-6-10-26(27)34-33(37)42/h3-11,20,23-24,29,39H,12-19,21H2,1-2H3,(H,34,42)/t23-,29?/m0/s1
• InChIKey: FZBMVAWDSPXSAF-QASNXKAYSA-N
• XLogP: 2.73
• TPSA: 132.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 58817237) is 3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1c([C@H]2C=C(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)OC(OCCOCCO)C2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is FZBMVAWDSPXSAF-QASNXKAYSA-N. The full InChI is InChI=1S/C33H39N5O7/c1-22-30(32(41)38(35(22)2)25-8-4-3-5-9-25)23-20-28(45-29(21-23)44-19-18-43-17-16-39)31(40)36-14-12-24(13-15-36)37-27-11-7-6-10-26(27)34-33(37)42/h3-11,20,23-24,29,39H,12-19,21H2,1-2H3,(H,34,42)/t23-,29?/m0/s1.

What are the key properties of 3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 617.70 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 58817237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).